R5H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
C9 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
C10 | C15 | sing | 1.42Å | 1.43Å | Aromatic |
C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
C15 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | N2 | sing | 1.40Å | 1.41Å | |
N2 | C6 | sing | 1.35Å | 1.36Å | |
O2 | S | doub | 1.42Å | 1.42Å | |
C6 | C5 | sing | 1.51Å | 1.53Å | |
C6 | O3 | doub | 1.21Å | 1.23Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | N1 | sing | 1.47Å | 1.47Å | |
C5 | C16 | sing | 1.51Å | 1.52Å | |
C | O | sing | 1.43Å | 1.42Å | |
S | N1 | sing | 1.66Å | 1.60Å | |
S | N | sing | 1.66Å | 1.60Å | |
S | O1 | doub | 1.42Å | 1.42Å | |
O | C1 | sing | 1.43Å | 1.43Å | |
C3 | N | sing | 1.47Å | 1.49Å | |
C3 | C1 | sing | 1.53Å | 1.54Å | |
N1 | C22 | sing | 1.47Å | 1.47Å | |
N | C2 | sing | 1.47Å | 1.49Å | |
C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C22 | C21 | sing | 1.51Å | 1.52Å | |
C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | CL | sing | 1.74Å | 1.74Å | |
C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C20 | H7 | sing | 1.08Å | 1.08Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C2 | H11 | sing | 1.09Å | 1.10Å | |
C2 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
C3 | H14 | sing | 1.09Å | 1.10Å | |
C1 | H15 | sing | 1.09Å | 1.10Å | |
C | H16 | sing | 1.09Å | 1.10Å | |
C | H17 | sing | 1.09Å | 1.10Å | |
C | H18 | sing | 1.09Å | 1.10Å | |
N2 | H19 | sing | 0.97Å | 1.00Å | |
C14 | H20 | sing | 1.08Å | 1.08Å | |
C12 | H21 | sing | 1.08Å | 1.08Å | |
C11 | H22 | sing | 1.08Å | 1.08Å | |
C9 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C10 | 120.6° | 119.5° |
C11 | C12 | C13 | 120.6° | 121.1° |
C11 | C12 | H21 | 119.7° | 119.4° |
C12 | C11 | H22 | 119.7° | 120.2° |
C11 | C10 | C9 | 123.1° | 122.0° |
C11 | C10 | C15 | 119.0° | 119.3° |
C10 | C11 | H22 | 119.7° | 120.3° |
C12 | C13 | C14 | 120.6° | 121.0° |
C12 | C13 | H5 | 119.7° | 119.5° |
C13 | C12 | H21 | 119.7° | 119.5° |
C10 | C9 | N3 | 124.1° | 120.2° |
C9 | C10 | C15 | 117.8° | 118.7° |
C10 | C9 | H23 | 117.9° | 119.9° |
C9 | N3 | C8 | 117.5° | 122.9° |
N3 | C9 | H23 | 117.9° | 119.9° |
C10 | C15 | C14 | 118.1° | 119.6° |
C10 | C15 | C7 | 118.1° | 118.2° |
C13 | C14 | C15 | 121.0° | 119.5° |
C14 | C13 | H5 | 119.7° | 119.4° |
C13 | C14 | H20 | 119.5° | 120.3° |
N3 | C8 | C7 | 125.3° | 121.6° |
N3 | C8 | H4 | 117.3° | 119.2° |
C14 | C15 | C7 | 123.8° | 122.2° |
C15 | C14 | H20 | 119.5° | 120.2° |
C15 | C7 | C8 | 117.1° | 118.5° |
C15 | C7 | N2 | 118.9° | 120.8° |
C8 | C7 | N2 | 123.9° | 120.7° |
C7 | C8 | H4 | 117.4° | 119.2° |
C7 | N2 | C6 | 128.5° | 120.0° |
C7 | N2 | H19 | 115.7° | 120.0° |
N2 | C6 | C5 | 114.7° | 120.0° |
N2 | C6 | O3 | 123.2° | 120.0° |
C6 | N2 | H19 | 115.8° | 120.0° |
O2 | S | N1 | 107.4° | 106.4° |
O2 | S | N | 108.9° | 106.4° |
O2 | S | O1 | 120.7° | 123.2° |
C5 | C6 | O3 | 122.1° | 120.0° |
C6 | C5 | C4 | 113.5° | 109.2° |
C6 | C5 | C16 | 109.4° | 109.2° |
C6 | C5 | H3 | 107.8° | 109.2° |
C5 | C4 | N1 | 111.7° | 107.9° |
C4 | C5 | C16 | 110.0° | 110.9° |
C5 | C4 | H1 | 108.9° | 109.7° |
C5 | C4 | H2 | 108.9° | 109.8° |
C4 | C5 | H3 | 107.9° | 109.2° |
C4 | N1 | S | 116.5° | 121.3° |
C4 | N1 | C22 | 116.4° | 117.4° |
N1 | C4 | H1 | 108.9° | 109.7° |
N1 | C4 | H2 | 108.9° | 109.8° |
C5 | C16 | C17 | 120.5° | 117.6° |
C5 | C16 | C21 | 119.9° | 122.9° |
C16 | C5 | H3 | 108.0° | 109.2° |
C | O | C1 | 113.6° | 114.0° |
O | C | H16 | 109.5° | 109.5° |
O | C | H17 | 109.4° | 109.5° |
O | C | H18 | 109.5° | 109.5° |
N1 | S | N | 103.9° | 107.2° |
N1 | S | O1 | 107.7° | 106.4° |
S | N1 | C22 | 126.7° | 121.3° |
N | S | O1 | 107.0° | 106.4° |
S | N | C3 | 135.4° | 136.1° |
S | N | C2 | 133.0° | 136.0° |
O | C1 | C3 | 106.0° | 114.2° |
O | C1 | C2 | 113.6° | 114.3° |
O | C1 | H15 | 116.6° | 113.4° |
N | C3 | C1 | 87.2° | 88.1° |
C3 | N | C2 | 91.6° | 87.9° |
N | C3 | H13 | 114.7° | 113.5° |
N | C3 | H14 | 114.7° | 113.5° |
C3 | C1 | C2 | 87.9° | 83.4° |
C1 | C3 | H13 | 114.7° | 113.4° |
C1 | C3 | H14 | 114.7° | 113.5° |
C3 | C1 | H15 | 114.5° | 114.2° |
N1 | C22 | C21 | 113.5° | 109.7° |
N1 | C22 | H8 | 108.4° | 109.5° |
N1 | C22 | H9 | 108.4° | 109.4° |
N | C2 | C1 | 87.2° | 88.0° |
N | C2 | H11 | 114.7° | 113.4° |
N | C2 | H12 | 114.7° | 113.5° |
C17 | C16 | C21 | 119.6° | 119.5° |
C16 | C17 | C18 | 119.6° | 120.6° |
C16 | C17 | H6 | 120.2° | 119.7° |
C16 | C21 | C22 | 123.2° | 122.3° |
C16 | C21 | C20 | 118.9° | 119.8° |
C17 | C18 | CL | 119.1° | 120.1° |
C17 | C18 | C19 | 121.6° | 119.8° |
C18 | C17 | H6 | 120.2° | 119.7° |
C1 | C2 | H11 | 114.7° | 113.5° |
C1 | C2 | H12 | 114.7° | 113.5° |
C2 | C1 | H15 | 114.5° | 114.0° |
C22 | C21 | C20 | 117.9° | 117.8° |
C21 | C22 | H8 | 108.5° | 109.4° |
C21 | C22 | H9 | 108.4° | 109.4° |
C21 | C20 | C19 | 121.3° | 120.6° |
C21 | C20 | H7 | 119.4° | 119.7° |
CL | C18 | C19 | 119.3° | 120.1° |
C18 | C19 | C20 | 119.0° | 119.7° |
C18 | C19 | H10 | 120.5° | 120.2° |
C19 | C20 | H7 | 119.4° | 119.7° |
C20 | C19 | H10 | 120.5° | 120.1° |
H1 | C4 | H2 | 109.4° | 109.8° |
H8 | C22 | H9 | 109.5° | 109.4° |
H11 | C2 | H12 | 109.5° | 112.8° |
H13 | C3 | H14 | 109.4° | 112.7° |
H16 | C | H17 | 109.5° | 109.4° |
H16 | C | H18 | 109.5° | 109.4° |
H17 | C | H18 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C10 | H22 | 180.0° | 180.0° |
C11 | C12 | C13 | H21 | 180.0° | 180.0° |
C12 | C11 | C10 | C9 | 179.7° | 180.0° |
C12 | C11 | C10 | C15 | 0.6° | 0.0° |
C11 | C12 | C13 | C14 | 1.0° | 0.0° |
C11 | C12 | C13 | H5 | 179.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.7° | 0.0° |
C11 | C10 | C9 | C15 | 179.6° | 180.0° |
C11 | C10 | C9 | N3 | 179.1° | 180.0° |
C11 | C10 | C15 | C14 | 1.7° | 0.0° |
C11 | C10 | C15 | C7 | 177.8° | 180.0° |
C10 | C11 | C12 | H21 | 179.3° | 180.0° |
C11 | C10 | C9 | H23 | 0.9° | 0.0° |
C12 | C13 | C14 | H5 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.1° | 0.0° |
C12 | C13 | C14 | H20 | 179.9° | 180.0° |
C13 | C12 | C11 | H22 | 179.3° | 180.0° |
C10 | C9 | N3 | H23 | 180.0° | 180.0° |
C10 | C9 | N3 | C8 | 0.7° | 0.0° |
C9 | C10 | C15 | C14 | 178.7° | 180.0° |
C9 | C10 | C15 | C7 | 1.8° | 0.0° |
C9 | C10 | C11 | H22 | 0.3° | 0.0° |
N3 | C9 | C10 | C15 | 0.5° | 0.0° |
C9 | N3 | C8 | C7 | 0.7° | 0.0° |
C9 | N3 | C8 | H4 | 179.3° | 180.0° |
C10 | C15 | C14 | C13 | 1.4° | 0.0° |
C10 | C15 | C14 | C7 | 179.4° | 180.0° |
C10 | C15 | C7 | C8 | 1.8° | 0.0° |
C10 | C15 | C7 | N2 | 175.2° | 180.0° |
C10 | C15 | C14 | H20 | 178.6° | 180.0° |
C15 | C10 | C11 | H22 | 179.3° | 180.0° |
C15 | C10 | C9 | H23 | 179.4° | 180.0° |
C13 | C14 | C15 | H20 | 180.0° | 180.0° |
C13 | C14 | C15 | C7 | 178.0° | 180.0° |
C14 | C13 | C12 | H21 | 179.0° | 180.0° |
N3 | C8 | C7 | C15 | 0.6° | 0.0° |
N3 | C8 | C7 | H4 | 180.0° | 180.0° |
N3 | C8 | C7 | N2 | 176.3° | 180.0° |
C8 | N3 | C9 | H23 | 179.3° | 180.0° |
C14 | C15 | C7 | C8 | 178.7° | 180.0° |
C14 | C15 | C7 | N2 | 4.2° | 0.0° |
C15 | C14 | C13 | H5 | 179.9° | 180.0° |
C15 | C7 | C8 | N2 | 176.9° | 180.0° |
C15 | C7 | N2 | C6 | 105.8° | 159.2° |
C15 | C7 | C8 | H4 | 179.4° | 180.0° |
C15 | C7 | N2 | H19 | 74.2° | 20.7° |
C7 | C15 | C14 | H20 | 2.0° | 0.0° |
C8 | C7 | N2 | C6 | 71.0° | 20.7° |
C8 | C7 | N2 | H19 | 109.0° | 159.3° |
C7 | N2 | C6 | H19 | 180.0° | 180.0° |
C7 | N2 | C6 | C5 | 176.8° | 178.0° |
C7 | N2 | C6 | O3 | 1.1° | 2.0° |
N2 | C7 | C8 | H4 | 3.7° | 0.0° |
N2 | C6 | C5 | O3 | 178.0° | 180.0° |
N2 | C6 | C5 | C4 | 75.0° | 94.6° |
N2 | C6 | C5 | C16 | 161.7° | 144.1° |
N2 | C6 | C5 | H3 | 44.4° | 24.8° |
O2 | S | N1 | C4 | 6.7° | 24.0° |
O2 | S | N1 | N | 115.2° | 113.5° |
O2 | S | N1 | O1 | 131.5° | 133.0° |
O2 | S | N | O1 | 132.0° | 132.9° |
O2 | S | N | C3 | 46.9° | 28.3° |
O2 | S | N1 | C22 | 179.8° | 155.7° |
O2 | S | N | C2 | 130.2° | 151.3° |
C6 | C5 | C4 | C16 | 123.0° | 120.3° |
C6 | C5 | C4 | H3 | 119.4° | 119.3° |
C6 | C5 | C4 | N1 | 69.8° | 72.9° |
C6 | C5 | C16 | H3 | 117.1° | 119.3° |
C6 | C5 | C16 | C17 | 79.2° | 79.5° |
C6 | C5 | C16 | C21 | 98.3° | 100.4° |
C6 | C5 | C4 | H1 | 50.6° | 167.6° |
C6 | C5 | C4 | H2 | 169.9° | 46.8° |
C5 | C6 | N2 | H19 | 3.1° | 2.0° |
O3 | C6 | C5 | C4 | 106.9° | 85.4° |
O3 | C6 | C5 | C16 | 16.3° | 35.9° |
O3 | C6 | C5 | H3 | 133.6° | 155.2° |
O3 | C6 | N2 | H19 | 178.9° | 178.0° |
C5 | C4 | N1 | H1 | 120.3° | 119.5° |
C5 | C4 | N1 | H2 | 120.4° | 119.7° |
C4 | C5 | C16 | H3 | 117.5° | 120.4° |
C5 | C4 | N1 | S | 129.7° | 115.4° |
C5 | C4 | N1 | C22 | 56.5° | 64.2° |
C4 | C5 | C16 | C17 | 155.4° | 160.2° |
C4 | C5 | C16 | C21 | 27.0° | 19.9° |
C5 | C4 | H1 | H2 | 119.0° | 120.8° |
N1 | C4 | C5 | C16 | 53.2° | 47.4° |
C4 | N1 | S | C22 | 173.0° | 179.7° |
C4 | N1 | S | N | 122.0° | 89.5° |
C4 | N1 | S | O1 | 124.7° | 157.0° |
C4 | N1 | C22 | C21 | 28.9° | 44.3° |
N1 | C4 | H1 | H2 | 118.9° | 120.8° |
N1 | C4 | C5 | H3 | 170.8° | 167.8° |
C4 | N1 | C22 | H8 | 149.5° | 164.3° |
C4 | N1 | C22 | H9 | 91.7° | 75.7° |
C5 | C16 | C17 | C21 | 177.5° | 179.9° |
C5 | C16 | C17 | C18 | 174.6° | 179.5° |
C5 | C16 | C21 | C22 | 1.4° | 1.0° |
C5 | C16 | C21 | C20 | 176.1° | 179.4° |
C16 | C5 | C4 | H1 | 173.5° | 72.1° |
C16 | C5 | C4 | H2 | 67.2° | 167.1° |
C5 | C16 | C17 | H6 | 5.4° | 0.5° |
C | O | C1 | C3 | 91.6° | 150.0° |
C | O | C1 | C2 | 173.6° | 116.3° |
C | O | C1 | H15 | 37.2° | 16.8° |
O | C | H16 | H17 | 120.0° | 120.1° |
O | C | H16 | H18 | 120.0° | 120.0° |
O | C | H17 | H18 | 120.0° | 120.0° |
N1 | S | N | O1 | 113.8° | 113.6° |
N1 | S | N | C3 | 67.3° | 85.2° |
N1 | S | N | C2 | 115.7° | 95.2° |
S | N1 | C22 | C21 | 158.1° | 135.4° |
S | N1 | C4 | H1 | 9.4° | 125.0° |
S | N1 | C4 | H2 | 109.9° | 4.2° |
S | N1 | C22 | H8 | 37.5° | 15.3° |
S | N1 | C22 | H9 | 81.4° | 104.6° |
S | N | C3 | C2 | 177.8° | 179.7° |
S | N | C3 | C1 | 159.0° | 152.8° |
N | S | N1 | C22 | 65.0° | 90.8° |
S | N | C2 | C1 | 159.1° | 152.8° |
S | N | C2 | H11 | 43.1° | 92.4° |
S | N | C2 | H12 | 84.9° | 38.0° |
S | N | C3 | H13 | 85.0° | 38.0° |
S | N | C3 | H14 | 43.0° | 92.4° |
O1 | S | N | C3 | 178.9° | 161.2° |
O1 | S | N1 | C22 | 48.3° | 22.7° |
O1 | S | N | C2 | 1.9° | 18.4° |
O | C1 | C3 | N | 95.7° | 139.6° |
O | C1 | C3 | C2 | 114.0° | 113.7° |
O | C1 | C3 | H15 | 130.0° | 132.8° |
O | C1 | C2 | N | 88.3° | 139.5° |
O | C1 | C2 | H15 | 137.3° | 132.8° |
O | C1 | C2 | H11 | 27.7° | 24.8° |
O | C1 | C2 | H12 | 155.7° | 105.7° |
O | C1 | C3 | H13 | 148.3° | 105.5° |
O | C1 | C3 | H14 | 20.3° | 24.8° |
C1 | O | C | H16 | 180.0° | 60.0° |
C1 | O | C | H17 | 60.0° | 180.0° |
C1 | O | C | H18 | 60.0° | 60.0° |
N | C3 | C1 | H13 | 116.0° | 114.8° |
N | C3 | C1 | H14 | 116.0° | 114.9° |
N | C3 | C1 | C2 | 18.2° | 25.9° |
C3 | N | C2 | H11 | 134.8° | 87.9° |
C3 | N | C2 | H12 | 97.1° | 141.7° |
N | C3 | H13 | H14 | 130.6° | 130.8° |
N | C3 | C1 | H15 | 134.3° | 87.5° |
C3 | C1 | C2 | H15 | 116.1° | 113.6° |
C3 | C1 | C2 | H11 | 134.2° | 88.8° |
C3 | C1 | C2 | H12 | 97.7° | 140.7° |
C1 | C3 | H13 | H14 | 130.6° | 130.7° |
N1 | C22 | C21 | C16 | 1.1° | 11.2° |
N1 | C22 | C21 | H8 | 120.6° | 120.1° |
N1 | C22 | C21 | H9 | 120.6° | 120.0° |
N1 | C22 | C21 | C20 | 176.4° | 169.2° |
C22 | N1 | C4 | H1 | 176.9° | 55.3° |
C22 | N1 | C4 | H2 | 63.8° | 176.1° |
N1 | C22 | H8 | H9 | 118.1° | 119.9° |
N | C2 | C1 | H11 | 116.0° | 114.7° |
N | C2 | C1 | H12 | 116.0° | 114.8° |
N | C2 | H11 | H12 | 130.6° | 130.7° |
C2 | N | C3 | H13 | 97.1° | 141.7° |
C2 | N | C3 | H14 | 134.9° | 87.9° |
N | C2 | C1 | H15 | 134.4° | 87.7° |
C16 | C17 | C18 | H6 | 180.0° | 180.0° |
C17 | C16 | C21 | C22 | 179.0° | 179.1° |
C17 | C16 | C21 | C20 | 1.5° | 0.5° |
C16 | C17 | C18 | CL | 175.4° | 180.0° |
C16 | C17 | C18 | C19 | 2.0° | 0.0° |
C17 | C16 | C5 | H3 | 37.9° | 39.8° |
C21 | C16 | C17 | C18 | 2.9° | 0.4° |
C16 | C21 | C22 | C20 | 177.5° | 179.6° |
C16 | C21 | C20 | C19 | 0.9° | 0.2° |
C21 | C16 | C5 | H3 | 144.6° | 140.3° |
C21 | C16 | C17 | H6 | 177.1° | 179.7° |
C16 | C21 | C20 | H7 | 179.1° | 179.7° |
C16 | C21 | C22 | H8 | 121.7° | 131.3° |
C16 | C21 | C22 | H9 | 119.5° | 108.8° |
C17 | C18 | CL | C19 | 177.5° | 180.0° |
C17 | C18 | C19 | C20 | 0.3° | 0.3° |
C17 | C18 | C19 | H10 | 179.6° | 179.8° |
C1 | C2 | H11 | H12 | 130.6° | 130.8° |
C2 | C1 | C3 | H13 | 97.8° | 140.7° |
C2 | C1 | C3 | H14 | 134.3° | 89.0° |
C22 | C21 | C20 | C19 | 176.7° | 179.4° |
C22 | C21 | C20 | H7 | 3.3° | 0.7° |
C21 | C22 | H8 | H9 | 118.2° | 119.9° |
C21 | C20 | C19 | C18 | 1.8° | 0.2° |
C21 | C20 | C19 | H7 | 180.0° | 179.9° |
C20 | C21 | C22 | H8 | 55.8° | 49.2° |
C20 | C21 | C22 | H9 | 63.0° | 70.7° |
C21 | C20 | C19 | H10 | 178.2° | 179.8° |
CL | C18 | C19 | C20 | 177.8° | 179.8° |
CL | C18 | C17 | H6 | 4.6° | 0.0° |
CL | C18 | C19 | H10 | 2.2° | 0.2° |
C18 | C19 | C20 | H10 | 180.0° | 180.0° |
C19 | C18 | C17 | H6 | 178.0° | 179.9° |
C18 | C19 | C20 | H7 | 178.2° | 179.9° |
H1 | C4 | C5 | H3 | 68.9° | 48.3° |
H2 | C4 | C5 | H3 | 50.4° | 72.5° |
H5 | C13 | C14 | H20 | 0.1° | 0.0° |
H5 | C13 | C12 | H21 | 1.0° | 0.0° |
H7 | C20 | C19 | H10 | 1.9° | 0.1° |
H11 | C2 | C1 | H15 | 109.7° | 157.5° |
H12 | C2 | C1 | H15 | 18.4° | 27.1° |
H13 | C3 | C1 | H15 | 18.3° | 27.3° |
H14 | C3 | C1 | H15 | 109.7° | 157.6° |
H16 | C | H17 | H18 | 120.0° | 119.9° |
H21 | C12 | C11 | H22 | 0.7° | 0.0° |